============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 14 0.840 9.410 1.589 5.377 -99.200 -91.000 TYR 19 0.840 -1.994 -0.558 4.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k91A12 GLY 1 HA2 -0.06 0.05 0.14 -0.51 4.01 3.63 2k91A12 GLY 1 HA3 -0.05 -0.06 0.19 -0.51 4.01 3.57 2k91A12 ILE 2 H -0.12 0.08 0.13 -0.55 8.25 7.79 2k91A12 ILE 2 HA -0.21 0.27 0.86 -0.75 4.18 4.35 2k91A12 ILE 2 HB -0.27 0.07 0.03 -0.04 1.89 1.68 2k91A12 ILE 2 HG12 -1.20 0.00 0.07 -0.04 1.49 0.32 2k91A12 ILE 2 HG13 -1.01 0.07 -0.01 -0.04 1.21 0.21 2k91A12 ILE 2 HG23 -0.19 -0.04 0.07 -0.04 0.93 0.73 2k91A12 ILE 2 HD13 -0.65 -0.02 -0.30 -0.04 0.88 -0.13 2k91A12 VAL 3 H -0.12 0.07 0.07 -0.55 8.24 7.71 2k91A12 VAL 3 HA -0.07 0.15 0.70 -0.75 4.13 4.15 2k91A12 VAL 3 HB -0.03 -0.01 0.02 -0.04 2.12 2.07 2k91A12 VAL 3 HG13 -0.07 0.02 -0.07 -0.04 0.97 0.81 2k91A12 VAL 3 HG23 -0.05 0.02 -0.09 -0.04 0.95 0.79 2k91A12 GLU 4 H -0.07 0.13 -0.62 -0.55 8.60 7.50 2k91A12 GLU 4 HA -0.03 0.07 0.20 -0.75 4.29 3.78 2k91A12 GLU 4 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.04 2k91A12 GLU 4 HB3 -0.03 0.14 -0.05 -0.04 1.99 2.00 2k91A12 GLU 4 HG2 -0.03 -0.10 -0.24 -0.04 2.34 1.93 2k91A12 GLU 4 HG3 -0.01 -0.01 -0.34 -0.04 2.34 1.94 2k91A12 GLN 5 H -0.01 -0.04 -0.93 -0.55 8.47 6.94 2k91A12 GLN 5 HA -0.00 0.21 0.89 -0.75 4.36 4.71 2k91A12 GLN 5 HB2 0.01 0.04 -0.01 -0.04 2.15 2.15 2k91A12 GLN 5 HB3 0.01 0.05 -0.00 -0.04 2.02 2.03 2k91A12 GLN 5 HG2 0.00 -0.01 -0.09 -0.04 2.40 2.26 2k91A12 GLN 5 HG3 0.03 -0.15 0.08 -0.04 2.39 2.31 2k91A12 GLN 5 HE21 0.11 0.00 0.03 -0.04 6.97 7.07 2k91A12 GLN 5 HE22 0.06 0.00 0.02 -0.04 7.69 7.73 2k91A12 CYS 6 H 0.02 0.09 0.05 -0.55 8.50 8.11 2k91A12 CYS 6 HA 0.00 0.11 0.08 -0.75 4.58 4.03 2k91A12 CYS 6 HB2 0.03 0.00 -0.01 -0.04 2.97 2.96 2k91A12 CYS 6 HB3 0.02 0.01 -0.04 -0.04 2.97 2.92 2k91A12 CYS 7 H -0.01 0.50 -0.68 -0.55 8.50 7.76 2k91A12 CYS 7 HA -0.00 0.10 0.51 -0.75 4.58 4.43 2k91A12 CYS 7 HB2 -0.02 0.16 -0.13 -0.04 2.97 2.94 2k91A12 CYS 7 HB3 -0.01 -0.00 -0.05 -0.04 2.97 2.87 2k91A12 THR 8 H -0.00 0.90 -0.41 -0.55 8.28 8.22 2k91A12 THR 8 HA -0.00 0.13 0.85 -0.75 4.39 4.61 2k91A12 THR 8 HB -0.00 -0.08 0.06 -0.04 4.32 4.26 2k91A12 THR 8 HG23 -0.01 -0.04 -0.00 -0.04 1.22 1.13 2k91A12 SER 9 H -0.00 0.16 0.07 -0.55 8.46 8.14 2k91A12 SER 9 HA -0.00 0.20 0.87 -0.75 4.49 4.80 2k91A12 SER 9 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 2k91A12 SER 9 HB3 0.00 0.03 0.06 -0.04 3.93 3.97 2k91A12 ILE 10 H -0.00 0.08 0.15 -0.55 8.25 7.93 2k91A12 ILE 10 HA -0.01 0.30 0.88 -0.75 4.18 4.59 2k91A12 ILE 10 HB -0.01 -0.04 -0.02 -0.04 1.89 1.77 2k91A12 ILE 10 HG12 -0.00 -0.10 -0.21 -0.04 1.49 1.14 2k91A12 ILE 10 HG13 0.00 -0.00 -0.07 -0.04 1.21 1.10 2k91A12 ILE 10 HG23 -0.01 0.02 0.08 -0.04 0.93 0.98 2k91A12 ILE 10 HD13 -0.00 0.04 -0.18 -0.04 0.88 0.70 2k91A12 CYS 11 H -0.03 0.27 0.18 -0.55 8.50 8.36 2k91A12 CYS 11 HA -0.05 0.06 0.54 -0.75 4.58 4.38 2k91A12 CYS 11 HB2 -0.01 0.07 -0.32 -0.04 2.97 2.67 2k91A12 CYS 11 HB3 -0.04 -0.00 -0.16 -0.04 2.97 2.73 2k91A12 SER 12 H -0.19 0.17 0.14 -0.55 8.46 8.04 2k91A12 SER 12 HA -0.37 0.21 0.83 -0.75 4.49 4.41 2k91A12 SER 12 HB2 -2.65 -0.18 0.08 -0.04 3.95 1.16 2k91A12 SER 12 HB3 -0.67 0.13 0.10 -0.04 3.93 3.46 2k91A12 LEU 13 H -0.28 0.28 0.20 -0.55 8.37 8.02 2k91A12 LEU 13 HA -0.14 0.11 0.37 -0.75 4.35 3.93 2k91A12 LEU 13 HB2 -0.04 0.06 0.10 -0.04 1.64 1.72 2k91A12 LEU 13 HB3 -0.05 0.07 0.14 -0.04 1.64 1.76 2k91A12 LEU 13 HG 0.04 0.07 0.02 -0.04 1.64 1.73 2k91A12 LEU 13 HD13 0.01 -0.08 0.12 -0.04 0.93 0.94 2k91A12 LEU 13 HD23 0.12 -0.01 -0.31 -0.04 0.89 0.65 2k91A12 TYR 14 H -0.87 0.03 -0.44 -0.55 8.29 6.46 2k91A12 TYR 14 HA -0.05 0.17 0.54 -0.75 4.56 4.47 2k91A12 TYR 14 HB2 -0.04 0.06 -0.01 -0.04 3.06 3.03 2k91A12 TYR 14 HB3 -0.03 0.06 0.07 -0.04 2.98 3.03 2k91A12 TYR 14 HD2 -0.02 0.05 -0.03 -0.04 7.15 7.11 2k91A12 TYR 14 HE2 -0.01 0.05 0.03 -0.04 6.85 6.88 2k91A12 GLN 15 H -0.46 0.20 -0.21 -0.55 8.47 7.46 2k91A12 GLN 15 HA -0.07 0.13 0.54 -0.75 4.36 4.21 2k91A12 GLN 15 HB2 -0.06 0.04 0.13 -0.04 2.15 2.22 2k91A12 GLN 15 HB3 -0.13 -0.08 0.15 -0.04 2.02 1.92 2k91A12 GLN 15 HG2 -0.23 -0.31 0.25 -0.04 2.40 2.06 2k91A12 GLN 15 HG3 -0.18 0.14 -0.12 -0.04 2.39 2.19 2k91A12 GLN 15 HE21 -0.04 -0.03 0.07 -0.04 6.97 6.93 2k91A12 GLN 15 HE22 0.02 0.05 0.04 -0.04 7.69 7.75 2k91A12 LEU 16 H -0.24 0.21 -0.44 -0.55 8.37 7.35 2k91A12 LEU 16 HA -0.80 0.08 0.43 -0.75 4.35 3.31 2k91A12 LEU 16 HB2 -0.14 0.11 0.14 -0.04 1.64 1.72 2k91A12 LEU 16 HB3 -0.10 0.02 -0.04 -0.04 1.64 1.49 2k91A12 LEU 16 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 2k91A12 LEU 16 HD13 0.27 0.00 -0.02 -0.04 0.93 1.14 2k91A12 LEU 16 HD23 -0.05 0.06 -0.21 -0.04 0.89 0.65 2k91A12 GLU 17 H -0.19 0.25 -0.49 -0.55 8.60 7.63 2k91A12 GLU 17 HA -0.11 0.05 0.29 -0.75 4.29 3.76 2k91A12 GLU 17 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 2k91A12 GLU 17 HB3 -0.06 0.31 0.13 -0.04 1.99 2.32 2k91A12 GLU 17 HG2 -0.04 0.01 -0.19 -0.04 2.34 2.08 2k91A12 GLU 17 HG3 -0.05 -0.07 0.01 -0.04 2.34 2.18 2k91A12 ASN 18 H -0.41 0.27 -0.87 -0.55 8.53 6.97 2k91A12 ASN 18 HA -0.08 -0.01 0.36 -0.75 4.76 4.28 2k91A12 ASN 18 HB2 -0.42 0.34 0.15 -0.04 2.88 2.90 2k91A12 ASN 18 HB3 0.06 -0.02 0.01 -0.04 2.79 2.80 2k91A12 ASN 18 HD21 -0.04 0.06 0.10 -0.04 7.03 7.12 2k91A12 ASN 18 HD22 -0.00 -0.05 0.05 -0.04 7.74 7.70 2k91A12 TYR 19 H -0.56 0.69 -0.56 -0.55 8.29 7.32 2k91A12 TYR 19 HA -0.00 0.17 0.76 -0.75 4.56 4.74 2k91A12 TYR 19 HB2 -0.01 0.01 0.12 -0.04 3.06 3.14 2k91A12 TYR 19 HB3 -0.00 -0.05 0.13 -0.04 2.98 3.01 2k91A12 TYR 19 HD2 -0.01 0.06 -0.31 -0.04 7.15 6.85 2k91A12 TYR 19 HE2 -0.02 -0.05 -0.03 -0.04 6.85 6.71 2k91A12 CYS 20 H 0.02 0.25 -0.39 -0.55 8.50 7.83 2k91A12 CYS 20 HA 0.04 0.16 0.92 -0.75 4.58 4.94 2k91A12 CYS 20 HB2 -0.02 0.23 0.16 -0.04 2.97 3.30 2k91A12 CYS 20 HB3 0.00 -0.07 -0.01 -0.04 2.97 2.86 2k91A12 ASN 21 H 0.02 0.06 -0.03 -0.55 8.53 8.04 2k91A12 ASN 21 HA 0.02 0.25 0.73 -0.75 4.76 5.01 2k91A12 ASN 21 HB2 0.01 0.02 0.07 -0.04 2.88 2.94 2k91A12 ASN 21 HB3 0.01 0.00 0.06 -0.04 2.79 2.82 2k91A12 ASN 21 HD21 -0.00 0.04 -0.05 -0.04 7.03 6.98 2k91A12 ASN 21 HD22 -0.00 -0.00 -0.09 -0.04 7.74 7.61